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Details of : (R)-(-)-14-Methyl-8-Hexadecyn-1-Ol
Canonical Smiles : CCC(C)CCCCC#CCCCCCCCO
Inchi Key : GGNPJEDYBWMUJF-QGZVFWFLSA-N
IUPAC : (14R)-14-methylhexadec-8-yn-1-ol
Pubchem ID : 10944926
Smiles : CCC(C)CCCCC#CCCCCCCCO
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 252.25
Volume : 306.106
Density : 0.824
nHA : 1
nHD : 1
nRot : 11
nRing : 0
Max Ring : 0
nHet: 1
fChar : 0
nRig : 1
Flexibility : 11
Stereo Centers : 1
TPSA : 20.23
logS : -5.456
logP: 5.521
logD7.4 : 4.1
ABSORPTION
Caco-2 Permeability : -4.558
MDCK Permeability : 0.0000101496
Pgp-inhibitor : 0.189
Pgp-substrate : 0.001
HIA : 0.006
F20% : 0.959
F30% : 0.987
DISTRIBUTION
PPB : 0.96824
VD : 1.457
BBB Penetration : 0.65
Fu : 0.00709787
METABOLISM
CYP 1A2 inhibitor : 0.856
CYP 1A2 substrate : 0.209
CYP 2C19 inhibitor : 0.764
CYP 2C19 substrate : 0.067
CYP 2C9 inhibitor : 0.524
CYP 2C9 substrate : 0.95
CYP 2D6 inhibitor : 0.127
CYP 2D6 substrate : 0.049
CYP 3A4 inhibitor : 0.401
CYP 3A4 substrate : 0.079
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MEDICINAL CHEMISTRY
QED : 0.408
SAscore : 2.887
Fsp : 0.882
MCE-18 : 1
NPscore : 1.165
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.068
H-HT : 0.024
DILI : 0.036
AMES Toxicity : 0.005
Rat Oral Acute Toxicity : 0.014
FDAMDD : 0.062
Skin Sensitization : 0.957
Carcinogencity : 0.067
Eye Corrosion : 0.989
Eye Irritation : 0.938
Respiratory Toxicity : 0.252
Bioconcentration Factor : 2.655
IGC50 : 5.144
LC50FM : 5.533
LC50DM : 5.583
NR-AR : 0.012
NR-AR-LBD: 0.002
NR-AhR : 0.006
NR-Aromatase : 0.103
NR-ER : 0.278
NR-ER-LBD : 0.035
NR-PPAR-gamma : 0.036
SR-ARE : 0.357
SR-ATAD5 : 0.002
SR-HSE : 0.687
SR-MMP : 0.229
SR-p53 : 0.055
Acute/Aquatic Toxicity Rule : 1
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 3
EXCRETION
CL : 8.497
t1/2 : 0.219
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